ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C30H31N3O3S2 — CID 23745909

IUPACethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)sc2c1CCCCC2
InChIInChI=1S/C30H31N3O3S2/c1-2-36-29(35)25-22-16-10-5-11-17-23(22)38-28(25)31-24(34)18-19-37-30-32-26(20-12-6-3-7-13-20)27(33-30)21-14-8-4-9-15-21/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3,(H,31,34)(H,32,33)
InChIKeyWLBSQKSIPLXFJY-UHFFFAOYSA-N
MW545.73 g/mol
LogP7.37
Rot. Bonds9

About ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 23745909) has the molecular formula C30H31N3O3S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID23745909
Molecular FormulaC30H31N3O3S2
Molecular Weight545.73 g/mol
Exact Mass545.18
IUPAC Nameethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)sc2c1CCCCC2
InChIInChI=1S/C30H31N3O3S2/c1-2-36-29(35)25-22-16-10-5-11-17-23(22)38-28(25)31-24(34)18-19-37-30-32-26(20-12-6-3-7-13-20)27(33-30)21-14-8-4-9-15-21/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3,(H,31,34)(H,32,33)
InChIKeyWLBSQKSIPLXFJY-UHFFFAOYSA-N
XLogP7.37
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135443196
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
ethyl 2-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23945389
ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1117418
ethyl 2-[3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23889160
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23832928
ethyl 2-[3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23804137
ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23804532
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 3535873
ethyl 2-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17047222
ethyl 2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19727988

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 23745909) is ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is WLBSQKSIPLXFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S2/c1-2-36-29(35)25-22-16-10-5-11-17-23(22)38-28(25)31-24(34)18-19-37-30-32-26(20-12-6-3-7-13-20)27(33-30)21-14-8-4-9-15-21/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3,(H,31,34)(H,32,33).
What are the key properties of ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 545.73 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23745909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).